MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02109177

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(C(C(=O)NN)C)c1ccc(cc1)-c1nc(ccn1)-c1ncccc1

InChI:

InChI=1/C18H17N5O2/c1-12(18(24)23-19)25-14-7-5-13(6-8-14)17-21-11-9-16(22-17)15-4-2-3-10-20-15/h2-12H,19H2,1H3,(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.264 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -4.71532	SlogP: 1.9628	Reactive groups: 0

Topological Properties
Globularity: 0.0195542	Sterimol/B1: 2.14358	Sterimol/B2: 4.54752	Sterimol/B3: 4.69113
Sterimol/B4: 6.38539	Sterimol/L: 19.0495

Surface and Volume Properties
Accessible surface: 610.72	Positive charged surface: 386.604	Negative charged surface: 218.049	Volume: 316.375
Hydrophobic surface: 411.835	Hydrophilic surface: 198.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.